6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine

C56H32F2N2O2S — CID 90263667

IUPAC6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
SMILESFc1ccc(N(c2ccc3cc4sc5cc6ccc(N(c7ccc(F)cc7)c7cccc8c7oc7ccccc78)cc6cc5c4cc3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32F2N2O2S/c57-37-17-23-39(24-18-37)59(49-11-5-9-45-43-7-1-3-13-51(43)61-55(45)49)41-21-15-33-31-53-47(29-35(33)27-41)48-30-36-28-42(22-16-34(36)32-54(48)63-53)60(40-25-19-38(58)20-26-40)50-12-6-10-46-44-8-2-4-14-52(44)62-56(46)50/h1-32H
InChIKeyPZKLBGVOUGUMLS-UHFFFAOYSA-N
MW834.95 g/mol
LogP17.38
Rot. Bonds6

About 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine

6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine (PubChem CID 90263667) has the molecular formula C56H32F2N2O2S and a molecular weight of 834.95 g/mol. Its IUPAC name is 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine.

Molecular Properties

Compound Name6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
PubChem CID90263667
Molecular FormulaC56H32F2N2O2S
Molecular Weight834.95 g/mol
Exact Mass834.22
IUPAC Name6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
SMILESFc1ccc(N(c2ccc3cc4sc5cc6ccc(N(c7ccc(F)cc7)c7cccc8c7oc7ccccc78)cc6cc5c4cc3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32F2N2O2S/c57-37-17-23-39(24-18-37)59(49-11-5-9-45-43-7-1-3-13-51(43)61-55(45)49)41-21-15-33-31-53-47(29-35(33)27-41)48-30-36-28-42(22-16-34(36)32-54(48)63-53)60(40-25-19-38(58)20-26-40)50-12-6-10-46-44-8-2-4-14-52(44)62-56(46)50/h1-32H
InChIKeyPZKLBGVOUGUMLS-UHFFFAOYSA-N
XLogP17.38
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.95
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The IUPAC name of 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine (CID 90263667) is 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine.
What is the SMILES notation for 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The canonical SMILES for 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine is Fc1ccc(N(c2ccc3cc4sc5cc6ccc(N(c7ccc(F)cc7)c7cccc8c7oc7ccccc78)cc6cc5c4cc3c2)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The InChIKey is PZKLBGVOUGUMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F2N2O2S/c57-37-17-23-39(24-18-37)59(49-11-5-9-45-43-7-1-3-13-51(43)61-55(45)49)41-21-15-33-31-53-47(29-35(33)27-41)48-30-36-28-42(22-16-34(36)32-54(48)63-53)60(40-25-19-38(58)20-26-40)50-12-6-10-46-44-8-2-4-14-52(44)62-56(46)50/h1-32H.
What are the key properties of 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine has a molecular weight of 834.95 g/mol, XLogP of 17.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine is sourced from PubChem (CID 90263667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).